InChI=1/C20H15N3/c1-3-9-16(10-4-1)20-22-18(19-13-7-8-14-23(19)20)15-21-17-11-5-2-6-12-17/h1-15H/b21-15+

Inherent Properties, Identifiers and References

ChemSpider ID:	1251961
Empirical Formula:	C₂₀H₁₅N₃
Molecular Weight:	297.3532
Nominal Mass:	297 Da
Average Mass:	297.3532 Da
Monoisotopic Mass:	297.126597 Da

Systematic Name:

N-[(E)-(3-phenylimidazo[1,5-a]pyridin-1-yl)methylidene]aniline

SMILES:

N(/c1ccccc1)=C\c2nc(n3c2cccc3)c4ccccc4 Copy

InChI:

InChI=1/C20H15N3/c1-3-9-16(10-4-1)20-22-18(19-13-7-8-14-23(19)20)15-21-17-11-5-2-6-12-17/h1-15H/b21-15+ Copy

InChIKey:

VOXUKQVTBOXBII-RCCKNPSSBS

Std. InChI:

InChI=1S/C20H15N3/c1-3-9-16(10-4-1)20-22-18(19-13-7-8-14-23(19)20)15-21-17-11-5-2-6-12-17/h1-15H/b21-15+ Copy

Std. InChIKey:

VOXUKQVTBOXBII-RCCKNPSSSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.22	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.21	ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 5.5):	936.73	ACD/BCF (pH 7.4):	951.2
ACD/KOC (pH 5.5):	4642.67	ACD/KOC (pH 7.4):	4714.37
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	29.66 Å²
Index of Refraction:	1.645	Molar Refractivity:	94.58 cm³
Molar Volume:	260.6 cm³	Polarizability:	37.49 10^-24cm³
Surface Tension:	46.5 dyne/cm	Density:	1.14 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.155
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3922 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0672
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0305
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2308 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.35E+005
      Log Koc:  5.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.944 (BCF = 880)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+007  hours   (1.327E+006 days)
    Half-Life from Model Lake : 3.474E+008  hours   (1.448E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00754         3.41         1000       
   Water     9.57            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 2e+003 hr

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